1-(4-{[3-(5-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}furan-2-yl)-1H-pyrazol-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 597290
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: n1c(c2oc(cc2)CNC(CO)(C)C)ccn1Cc1cc(sc1)C(=O)C
• Canonical SMILES: OCC(NCc1ccc(o1)c1ccn(n1)Cc1csc(c1)C(=O)C)(C)C
• InChI: InChI=1S/C19H23N3O3S/c1-13(24)18-8-14(11-26-18)10-22-7-6-16(21-22)17-5-4-15(25-17)9-20-19(2,3)12-23/h4-8,11,20,23H,9-10,12H2,1-3H3
• InChIKey: PEJOEJLXZHVLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(5-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}furan-2-yl)-1H-pyrazol-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(5-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}furan-2-yl)pyrazol-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(5-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}-2-furyl)-1H-pyrazol-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.551947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4655251
• LogD (pH = 7.4): 1.2566009
• Log P: 2.17483
• 摩尔折射率: 112.4966 cm^3
• 极化性: 40.06878 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.8
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8